methyl (2S,4S)-2,5-dimethyl-4-[(4-methylphenyl)sulfonylamino]hexanoate

C16H25NO4S — CID 11131244

IUPACmethyl (2S,4S)-2,5-dimethyl-4-[(4-methylphenyl)sulfonylamino]hexanoate
SMILESCOC(=O)[C@@H](C)C[C@H](NS(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C16H25NO4S/c1-11(2)15(10-13(4)16(18)21-5)17-22(19,20)14-8-6-12(3)7-9-14/h6-9,11,13,15,17H,10H2,1-5H3/t13-,15-/m0/s1
InChIKeyANHGCFCRDXJHDG-ZFWWWQNUSA-N
MW327.45 g/mol
LogP2.50
Rot. Bonds7

About methyl (2S,4S)-2,5-dimethyl-4-[(4-methylphenyl)sulfonylamino]hexanoate

methyl (2S,4S)-2,5-dimethyl-4-[(4-methylphenyl)sulfonylamino]hexanoate (PubChem CID 11131244) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is methyl (2S,4S)-2,5-dimethyl-4-[(4-methylphenyl)sulfonylamino]hexanoate.

Molecular Properties

Compound Namemethyl (2S,4S)-2,5-dimethyl-4-[(4-methylphenyl)sulfonylamino]hexanoate
PubChem CID11131244
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Namemethyl (2S,4S)-2,5-dimethyl-4-[(4-methylphenyl)sulfonylamino]hexanoate
SMILESCOC(=O)[C@@H](C)C[C@H](NS(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C16H25NO4S/c1-11(2)15(10-13(4)16(18)21-5)17-22(19,20)14-8-6-12(3)7-9-14/h6-9,11,13,15,17H,10H2,1-5H3/t13-,15-/m0/s1
InChIKeyANHGCFCRDXJHDG-ZFWWWQNUSA-N
XLogP2.50
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S,4S)-2,5-dimethyl-4-[(4-methylphenyl)sulfonylamino]hexanoate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140
N-[(3R)-1-hydroxy-4-methylpentan-3-yl]-4-methylbenzenesulfonamide
CID 97070553
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 8897361
methyl 2-[(4-methylphenyl)sulfonylamino]-3-oxobutanoate
CID 102140734
ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate
CID 59033490
N-[(3S,6R)-6-(aminomethyl)-2,7-dimethyloctan-3-yl]-4-methylbenzenesulfonamide;N-[(3R,6R)-6-(aminomethyl)-2,7-dimethyloctan-3-yl]-4-methylbenzenesulfonamide;N-[(3S,6S)-6-(aminomethyl)-2,7-dimethyloctan-3-yl]-4-methylbenzenesulfonamide;N-[(3R,6S)-6-(aminomethyl)-2,7-dimethyloctan-3-yl]-4-methylbenzenesulfonamide
CID 162170045
dimethyl 2-[(2R)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propyl]propanedioate
CID 102462880
dimethyl (2R,6S)-2-amino-6-[(4-methylphenyl)sulfonylamino]heptanedioate
CID 10833090
tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 14666516
dimethyl 4-acetyl-2-bromo-6-methylheptanedioate;4-methylbenzenesulfonic acid
CID 91315045
4-methyl-N-[(2R,4R)-4-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzenesulfonamide
CID 73054079
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-2,5-dimethyl-4-[(4-methylphenyl)sulfonylamino]hexanoate?
The IUPAC name of methyl (2S,4S)-2,5-dimethyl-4-[(4-methylphenyl)sulfonylamino]hexanoate (CID 11131244) is methyl (2S,4S)-2,5-dimethyl-4-[(4-methylphenyl)sulfonylamino]hexanoate.
What is the SMILES notation for methyl (2S,4S)-2,5-dimethyl-4-[(4-methylphenyl)sulfonylamino]hexanoate?
The canonical SMILES for methyl (2S,4S)-2,5-dimethyl-4-[(4-methylphenyl)sulfonylamino]hexanoate is COC(=O)[C@@H](C)C[C@H](NS(=O)(=O)c1ccc(C)cc1)C(C)C.
What is the InChIKey of methyl (2S,4S)-2,5-dimethyl-4-[(4-methylphenyl)sulfonylamino]hexanoate?
The InChIKey is ANHGCFCRDXJHDG-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-11(2)15(10-13(4)16(18)21-5)17-22(19,20)14-8-6-12(3)7-9-14/h6-9,11,13,15,17H,10H2,1-5H3/t13-,15-/m0/s1.
What are the key properties of methyl (2S,4S)-2,5-dimethyl-4-[(4-methylphenyl)sulfonylamino]hexanoate?
methyl (2S,4S)-2,5-dimethyl-4-[(4-methylphenyl)sulfonylamino]hexanoate has a molecular weight of 327.45 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-2,5-dimethyl-4-[(4-methylphenyl)sulfonylamino]hexanoate is sourced from PubChem (CID 11131244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).